-
Name
Methyl 4-amino-3-(4-methoxyphenyl)isothiazole-5-carboxylate
- EINECS
- CAS No. 82424-54-2
- Article Data2
- CAS DataBase
- Density 1.311 g/cm3
- Solubility
- Melting Point
- Formula C12H12N2O3S
- Boiling Point 357.523 °C at 760 mmHg
- Molecular Weight 264.305
- Flash Point 170.024 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms Methyl 4-amino-3-(4-methoxyphenyl)isothiazole-5-carboxylate 97%;
- PSA 102.68000
- LogP 2.76870
Methyl 4-amino-3-(4-methoxyphenyl)isothiazole-5-carboxylate Specification
The CAS register number of Methyl 4-amino-3-(4-methoxyphenyl)isothiazole-5-carboxylate is 82424-54-2. It also can be called as Methyl 4-amino-3-(4-methoxyphenyl)isothiazole-5-carboxylate 97% and the systematic name about this chemical is methyl 4-amino-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxylate. The molecular formula about this chemical is C12H12N2O3S and the molecular weight is 264.3.
Physical properties about Methyl 4-amino-3-(4-methoxyphenyl)isothiazole-5-carboxylate are: (1)ACD/LogP: 3.36; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 44; (5)ACD/BCF (pH 7.4): 44; (6)ACD/KOC (pH 5.5): 522; (7)ACD/KOC (pH 7.4): 522; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 102.68 Å2; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 70.008 cm3; (14)Molar Volume: 201.597 cm3; (15)Polarizability: 27.753x10-24cm3; (16)Surface Tension: 53.528 dyne/cm; (17)Density: 1.311 g/cm3; (18)Flash Point: 170.024 °C; (19)Enthalpy of Vaporization: 60.29 kJ/mol; (20)Boiling Point: 357.523 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c2snc(c1ccc(OC)cc1)c2N
(2)InChI: InChI=1/C12H12N2O3S/c1-16-8-5-3-7(4-6-8)10-9(13)11(18-14-10)12(15)17-2/h3-6H,13H2,1-2H3
(3)InChIKey: YYHKNECMRVXILO-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H12N2O3S/c1-16-8-5-3-7(4-6-8)10-9(13)11(18-14-10)12(15)17-2/h3-6H,13H2,1-2H3
(5)Std. InChIKey: YYHKNECMRVXILO-UHFFFAOYSA-N
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